cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate

C27H36N4O3 — CID 137313802

IUPACcyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate
SMILESCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)OC3CCCC3)ccc21
InChIInChI=1S/C27H36N4O3/c1-5-31-24-11-10-19(14-22(24)30-25(31)20-13-18(4)26(32)29-16-20)15-28-23(12-17(2)3)27(33)34-21-8-6-7-9-21/h10-11,13-14,16-17,21,23,28H,5-9,12,15H2,1-4H3,(H,29,32)/t23-/m0/s1
InChIKeyZLPKZOHYOWWLPY-QHCPKHFHSA-N
MW464.61 g/mol
LogP4.71
Rot. Bonds9

About cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate

cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate (PubChem CID 137313802) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate
PubChem CID137313802
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Namecyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate
SMILESCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)OC3CCCC3)ccc21
InChIInChI=1S/C27H36N4O3/c1-5-31-24-11-10-19(14-22(24)30-25(31)20-13-18(4)26(32)29-16-20)15-28-23(12-17(2)3)27(33)34-21-8-6-7-9-21/h10-11,13-14,16-17,21,23,28H,5-9,12,15H2,1-4H3,(H,29,32)/t23-/m0/s1
InChIKeyZLPKZOHYOWWLPY-QHCPKHFHSA-N
XLogP4.71
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate (CID 137313802) is cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate is CCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)OC3CCCC3)ccc21.
What is the InChIKey of cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The InChIKey is ZLPKZOHYOWWLPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-5-31-24-11-10-19(14-22(24)30-25(31)20-13-18(4)26(32)29-16-20)15-28-23(12-17(2)3)27(33)34-21-8-6-7-9-21/h10-11,13-14,16-17,21,23,28H,5-9,12,15H2,1-4H3,(H,29,32)/t23-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate?
cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate has a molecular weight of 464.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 137313802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).